2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one

C25H28ClNO4 — CID 58762330

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(OCc3cccnc3)=CC(=O)O2)cc1Cl
InChIInChI=1S/C25H28ClNO4/c1-29-23-9-8-18(13-22(23)26)10-11-25(20-6-2-3-7-20)15-21(14-24(28)31-25)30-17-19-5-4-12-27-16-19/h4-5,8-9,12-14,16,20H,2-3,6-7,10-11,15,17H2,1H3
InChIKeyJRGAWEOWFNNXNY-UHFFFAOYSA-N
MW441.96 g/mol
LogP5.65
Rot. Bonds8

About 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one (PubChem CID 58762330) has the molecular formula C25H28ClNO4 and a molecular weight of 441.96 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one
PubChem CID58762330
Molecular FormulaC25H28ClNO4
Molecular Weight441.96 g/mol
Exact Mass441.17
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(OCc3cccnc3)=CC(=O)O2)cc1Cl
InChIInChI=1S/C25H28ClNO4/c1-29-23-9-8-18(13-22(23)26)10-11-25(20-6-2-3-7-20)15-21(14-24(28)31-25)30-17-19-5-4-12-27-16-19/h4-5,8-9,12-14,16,20H,2-3,6-7,10-11,15,17H2,1H3
InChIKeyJRGAWEOWFNNXNY-UHFFFAOYSA-N
XLogP5.65
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-imidazol-2-ylsulfanyl)-3H-pyran-6-one
CID 58762503
2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3H-pyran-6-one
CID 54689531
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-3H-pyran-6-one
CID 58762442
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 91292237
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methyltetrazol-5-yl)sulfanyl-3H-pyran-6-one
CID 54717619
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione
CID 90975535
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one
CID 58762709
2-[4-[2-(2-cyclopentyl-4-methoxy-6-oxo-3H-pyran-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile
CID 58762244
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]cyclopentanamine
CID 6471617
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione
CID 136593528
6-cyclopentyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]oxane-2,4-dione
CID 16728834
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxane-2,4-dione
CID 90881879

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one (CID 58762330) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(OCc3cccnc3)=CC(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one?
The InChIKey is JRGAWEOWFNNXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO4/c1-29-23-9-8-18(13-22(23)26)10-11-25(20-6-2-3-7-20)15-21(14-24(28)31-25)30-17-19-5-4-12-27-16-19/h4-5,8-9,12-14,16,20H,2-3,6-7,10-11,15,17H2,1H3.
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one?
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one has a molecular weight of 441.96 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one is sourced from PubChem (CID 58762330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).